TITL 2009src0457 in P2(1)/n CELL 0.71073 9.5853 19.1332 12.3889 90.000 103.732 90.000 ZERR 4.00 0.0001 0.0003 0.0002 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O S PD UNIT 88 72 8 16 8 8 MERG 2 OMIT -3.00 55.00 OMIT 2 4 1 OMIT 2 3 0 OMIT 1 2 0 SHEL 7 0.77 DELU C2 > S8 C72 > S78 DELU C22 > S28 C92 > S98 SIMU C2 > S8 C72 > S78 SIMU C22 > S28 C92 > S98 EADP C74 C81 N71 C97 N91 C76 FMAP 2 PLAN 10 SIZE 0.21 0.38 0.40 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.000000 4.037600 FVAR 0.37055 0.75474 0.81114 MOLE 1 PART 1 C2 1 0.719680 0.245654 0.921508 21.00000 0.02562 0.01674 = 0.02376 -0.00510 0.00141 0.00025 AFIX 43 H2 2 0.808636 0.267869 0.922581 21.00000 -1.20000 AFIX 0 C3 1 0.657879 0.254519 1.011204 21.00000 0.03883 0.02886 = 0.02099 -0.00698 0.00265 0.00470 AFIX 43 H3 2 0.703010 0.283301 1.071969 21.00000 -1.20000 AFIX 0 C4 1 0.530442 0.221182 1.011294 21.00000 0.03444 0.03307 = 0.01069 -0.00289 0.00911 0.00915 AFIX 43 H4 2 0.487346 0.226155 1.072458 21.00000 -1.20000 AFIX 0 C5 1 0.465942 0.180181 0.920555 21.00000 0.02493 0.02820 = 0.02238 0.00173 0.00911 0.00337 AFIX 43 H5 2 0.377269 0.157457 0.918650 21.00000 -1.20000 AFIX 0 C6 1 0.531752 0.172551 0.832527 21.00000 0.01582 0.02153 = 0.01660 0.00158 0.00218 0.00231 C7 1 0.483700 0.132877 0.732886 21.00000 0.01776 0.02253 = 0.01802 -0.00016 0.00565 -0.00089 C9 1 0.375987 0.060558 0.571081 21.00000 0.02683 0.03916 = 0.02784 -0.00957 0.00009 -0.00516 AFIX 43 H9 2 0.318846 0.031575 0.515506 21.00000 -1.20000 AFIX 0 C10 1 0.503860 0.089666 0.562354 21.00000 0.02988 0.03492 = 0.02149 -0.00461 0.00663 0.00069 AFIX 43 H10 2 0.545654 0.082341 0.500998 21.00000 -1.20000 AFIX 0 C11 1 0.566694 0.132092 0.655778 21.00000 0.01663 0.02596 = 0.01303 0.00055 0.00410 -0.00033 N1 3 0.657339 0.206645 0.833503 21.00000 0.01844 0.01830 = 0.01481 -0.00062 0.00152 0.00366 S8 5 0.329952 0.081970 0.692946 21.00000 0.02272 0.03348 = 0.03344 -0.00412 0.00657 -0.00772 MOLE 2 C22 1 0.751936 -0.029805 0.756693 31.00000 0.03777 0.02496 = 0.01696 -0.00128 0.00314 -0.00340 AFIX 43 H22 2 0.781582 -0.030820 0.688781 31.00000 -1.20000 AFIX 0 C23 1 0.643548 -0.074466 0.770205 31.00000 0.04599 0.03074 = 0.02796 -0.00295 0.00098 -0.01534 AFIX 43 H23 2 0.600219 -0.106045 0.712841 31.00000 -1.20000 AFIX 0 C24 1 0.599696 -0.072246 0.868456 31.00000 0.03067 0.03929 = 0.03715 0.00789 0.00683 -0.02068 AFIX 43 H24 2 0.523776 -0.101510 0.878626 31.00000 -1.20000 AFIX 0 C25 1 0.666542 -0.027372 0.951798 31.00000 0.02896 0.03596 = 0.02588 0.00536 0.00806 -0.00690 AFIX 43 H25 2 0.638205 -0.026167 1.020235 31.00000 -1.20000 AFIX 0 C26 1 0.776435 0.016409 0.934968 31.00000 0.01903 0.01969 = 0.01345 0.00312 -0.00223 0.00080 C27 1 0.858178 0.066855 1.009662 31.00000 0.02383 0.01715 = 0.01898 0.00036 0.00550 0.00240 C29 1 0.982191 0.149250 1.152009 31.00000 0.03457 0.02646 = 0.02740 -0.00845 0.00196 -0.00613 AFIX 43 H29 2 1.018125 0.177159 1.215992 31.00000 -1.20000 AFIX 0 C30 1 1.028578 0.154616 1.057113 31.00000 0.03109 0.02070 = 0.02890 -0.00198 0.00308 -0.00426 AFIX 43 H30 2 1.100159 0.186770 1.047461 31.00000 -1.20000 AFIX 0 C31 1 0.958561 0.106926 0.973508 31.00000 0.02129 0.01652 = 0.01907 0.00263 0.00265 0.00241 N21 3 0.816109 0.014708 0.836399 31.00000 0.02610 0.01673 = 0.01517 0.00309 0.00314 0.00084 S28 5 0.851178 0.086479 1.144395 31.00000 0.03540 0.03526 = 0.01875 -0.00353 0.00958 0.00108 MOLE 3 PART 2 SAME C22 > S28 C72 1 0.973874 0.127552 1.044358 -31.00000 0.05642 0.01008 = 0.01992 0.00567 0.01298 0.00898 AFIX 43 H72 2 1.046173 0.159067 1.034005 -31.00000 -1.20000 AFIX 0 C73 1 0.929691 0.126516 1.145601 -31.00000 0.04686 0.03153 = 0.00975 0.00329 0.01354 0.00706 AFIX 43 H73 2 0.970086 0.158055 1.203872 -31.00000 -1.20000 AFIX 0 C74 1 0.825926 0.078359 1.157928 -31.00000 0.02282 0.01983 = 0.01556 0.00112 0.00357 0.01390 AFIX 43 H74 2 0.798109 0.076610 1.226546 -31.00000 -1.20000 AFIX 0 C75 1 0.762347 0.033353 1.074769 -31.00000 0.03656 0.03838 = 0.02711 0.00053 0.01259 0.01615 AFIX 43 H75 2 0.688775 0.001935 1.082894 -31.00000 -1.20000 AFIX 0 C76 1 0.811875 0.036166 0.976702 -31.00000 0.02282 0.01983 = 0.01556 0.00112 0.00357 0.01390 C77 1 0.761194 -0.005747 0.880144 -31.00000 0.01982 0.03582 = 0.01651 0.01004 -0.00223 0.00400 C79 1 0.670742 -0.091050 0.729029 -31.00000 0.03916 0.03355 = 0.04607 0.00319 0.01296 -0.00793 AFIX 43 H79 2 0.624787 -0.126857 0.680228 -31.00000 -1.20000 AFIX 0 C80 1 0.768853 -0.045307 0.706093 -31.00000 0.03487 0.01734 = 0.02342 0.00575 0.00794 -0.00024 AFIX 43 H80 2 0.797923 -0.046080 0.637938 -31.00000 -1.20000 AFIX 0 C81 1 0.823766 0.003092 0.790887 -31.00000 0.02282 0.01983 = 0.01556 0.00112 0.00357 0.01390 N71 3 0.912000 0.083409 0.963772 -31.00000 0.02282 0.01983 = 0.01556 0.00112 0.00357 0.01390 S78 5 0.641836 -0.075110 0.857586 -31.00000 0.03104 0.03703 = 0.06054 0.01410 0.02185 -0.00813 MOLE 4 SAME C2 > S8 C92 1 0.512664 0.096525 0.606827 -21.00000 0.01935 0.04868 = 0.02542 -0.01096 0.00272 0.00065 AFIX 43 H92 2 0.557276 0.093915 0.546176 -21.00000 -1.20000 AFIX 0 C93 1 0.388881 0.057893 0.606364 -21.00000 0.03366 0.02835 = 0.04057 -0.00951 -0.01118 -0.00401 AFIX 43 H93 2 0.350249 0.027128 0.546549 -21.00000 -1.20000 AFIX 0 C94 1 0.323776 0.064762 0.692838 -21.00000 0.03358 0.02646 = 0.05836 -0.00213 0.00800 -0.02025 AFIX 43 H94 2 0.244478 0.035704 0.695999 -21.00000 -1.20000 AFIX 0 C95 1 0.371934 0.113385 0.775483 -21.00000 0.01572 0.02166 = 0.05257 0.00320 0.01037 0.00915 AFIX 43 H95 2 0.318945 0.122773 0.829655 -21.00000 -1.20000 AFIX 0 C96 1 0.497873 0.147841 0.777714 -21.00000 0.00676 0.02715 = 0.01507 0.00301 0.00106 0.00703 C97 1 0.576531 0.193196 0.858725 -21.00000 0.02282 0.01983 = 0.01556 0.00112 0.00357 0.01390 C99 1 0.684078 0.270563 1.017073 -21.00000 0.05662 0.03792 = 0.01780 -0.01256 0.00197 0.02137 AFIX 43 H99 2 0.712088 0.296195 1.084425 -21.00000 -1.20000 AFIX 0 C100 1 0.760887 0.268482 0.936062 -21.00000 0.03238 0.02053 = 0.02044 -0.00531 -0.00953 0.01215 AFIX 43 H100 2 0.845373 0.295159 0.939312 -21.00000 -1.20000 AFIX 0 C101 1 0.701560 0.222932 0.848276 -21.00000 0.01259 0.02820 = 0.01003 -0.00958 -0.00555 0.01182 N91 3 0.566944 0.137164 0.694207 -21.00000 0.02282 0.01983 = 0.01556 0.00112 0.00357 0.01390 S98 5 0.532946 0.221315 0.980631 -21.00000 0.05836 0.04229 = 0.01944 0.00536 0.02398 0.02302 MOLE 5 PART 0 C41 1 0.899828 0.104139 0.566457 11.00000 0.02408 0.02043 = 0.02062 0.00000 0.00992 -0.00223 C42 1 0.933440 0.089160 0.455572 11.00000 0.04336 0.02913 = 0.02224 0.00165 0.01602 0.00661 AFIX 137 H42A 2 1.020576 0.060588 0.466956 11.00000 -1.50000 H42B 2 0.948560 0.133297 0.419856 11.00000 -1.50000 H42C 2 0.852985 0.063878 0.407988 11.00000 -1.50000 AFIX 0 C51 1 1.058747 0.230427 0.794723 11.00000 0.02420 0.02072 = 0.01807 0.00034 0.00750 -0.00257 C52 1 1.173426 0.285302 0.811072 11.00000 0.02711 0.02254 = 0.02957 0.00387 0.00453 -0.00534 AFIX 137 H52A 2 1.133781 0.328162 0.772357 11.00000 -1.50000 H52B 2 1.253147 0.268605 0.780967 11.00000 -1.50000 H52C 2 1.208340 0.295024 0.890582 11.00000 -1.50000 AFIX 0 O41 4 0.957276 0.066349 0.647706 11.00000 0.04508 0.02243 = 0.01947 0.00237 0.01112 0.00898 O42 4 0.815552 0.154715 0.568229 11.00000 0.02953 0.03336 = 0.01848 0.00314 0.01074 0.01085 O51 4 1.100434 0.168679 0.820171 11.00000 0.02363 0.01939 = 0.04030 0.00405 0.00321 -0.00078 O52 4 0.931653 0.249825 0.758671 11.00000 0.02403 0.02027 = 0.03592 0.00267 0.00320 -0.00056 PD1 6 0.959070 0.087566 0.816434 11.00000 0.02251 0.01739 = 0.02038 0.00541 0.00613 0.00220 PD2 6 0.748369 0.186026 0.706539 11.00000 0.02002 0.02017 = 0.01948 0.00291 0.00848 0.00458 HKLF 4 REM 2009src0457 in P2(1)/n REM R1 = 0.0282 for 4711 Fo > 4sig(Fo) and 0.0314 for all 5057 data REM 461 parameters refined using 410 restraints END WGHT 0.0000 4.0501 REM Highest difference peak 0.619, deepest hole -0.899, 1-sigma level 0.089 Q1 1 0.7929 0.2044 0.7524 11.00000 0.05 0.62 Q2 1 1.1223 0.2593 0.8008 11.00000 0.05 0.47 Q3 1 0.9348 0.0303 0.4299 11.00000 0.05 0.41 Q4 1 1.1044 0.0967 0.7990 11.00000 0.05 0.37 Q5 1 0.7476 0.1370 0.7861 11.00000 0.05 0.37 Q6 1 0.7277 0.1904 0.8141 11.00000 0.05 0.36 Q7 1 0.9186 0.0644 0.7808 11.00000 0.05 0.36 Q8 1 0.6187 0.1541 0.6600 11.00000 0.05 0.36 Q9 1 0.7762 0.0479 1.1454 11.00000 0.05 0.35 Q10 1 0.7475 -0.0076 0.7029 11.00000 0.05 0.34